4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile

C23H29N7O — CID 55525037

IUPAC4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H29N7O/c1-19(22(31)29-13-15-30(16-14-29)23-25-7-2-8-26-23)28-11-9-27(10-12-28)18-21-5-3-20(17-24)4-6-21/h2-8,19H,9-16,18H2,1H3
InChIKeyFALFZCAQKHYJDJ-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.20
Rot. Bonds5

About 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 55525037) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
PubChem CID55525037
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H29N7O/c1-19(22(31)29-13-15-30(16-14-29)23-25-7-2-8-26-23)28-11-9-27(10-12-28)18-21-5-3-20(17-24)4-6-21/h2-8,19H,9-16,18H2,1H3
InChIKeyFALFZCAQKHYJDJ-UHFFFAOYSA-N
XLogP1.20
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9445663
(2S)-N-benzyl-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-ethylpropanamide
CID 9399043
4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile
CID 126893849
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
CID 95589691
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17496772
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 9357237
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 8542107
4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
CID 119108490
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile
CID 112789369

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile (CID 55525037) is 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile is CC(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is FALFZCAQKHYJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-19(22(31)29-13-15-30(16-14-29)23-25-7-2-8-26-23)28-11-9-27(10-12-28)18-21-5-3-20(17-24)4-6-21/h2-8,19H,9-16,18H2,1H3.
What are the key properties of 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 419.53 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55525037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).